REMARK Name = BDB031963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.014 -0.332 -1.251 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.351 0.087 -2.481 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.708 -0.030 -3.105 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.711 0.694 -3.337 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.410 1.127 -4.448 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.006 0.723 -2.821 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.062 1.218 -3.699 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.338 0.293 -1.527 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.352 -0.254 -0.777 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.675 -0.717 0.600 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.024 -2.035 0.752 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.167 -2.305 1.720 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.655 0.055 1.553 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.931 -3.062 -0.234 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -3.035 -3.302 -1.226 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.794 -4.290 -0.123 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.657 0.398 -1.074 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.920 -0.387 -0.471 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.162 1.570 -0.432 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.372 1.479 0.278 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.972 0.284 0.396 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.963 2.586 0.880 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.346 3.827 0.761 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.205 5.497 1.648 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.155 3.956 0.045 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.571 2.833 -0.556 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.906 -0.957 -0.394 0.00 0.00 -0.453 OA BRANCH 27 31 ATOM 28 C LIG 1 4.045 -0.088 1.306 0.00 0.00 +0.071 A ATOM 29 C LIG 1 3.058 -0.810 0.614 0.00 0.00 +0.105 A ATOM 30 CL LIG 1 3.365 -2.454 0.149 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 1.845 -0.193 0.272 0.00 0.00 +0.149 A ATOM 32 C LIG 1 1.613 1.133 0.654 0.00 0.00 +0.048 A ATOM 33 C LIG 1 2.595 1.848 1.342 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.809 1.241 1.664 0.00 0.00 +0.026 A BRANCH 28 35 ATOM 35 N LIG 1 5.293 -0.706 1.687 0.00 0.00 -0.205 N ATOM 36 H LIG 1 5.424 -1.584 1.177 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 5.396 -1.108 3.321 0.00 0.00 +0.109 S ATOM 38 O LIG 1 4.577 -2.270 3.557 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 5.317 0.077 4.138 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 8.017 -0.594 3.176 0.00 0.00 +0.129 C ATOM 41 N LIG 1 6.991 -1.633 3.341 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 7.133 -2.184 4.189 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9